| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2014-09-11 05:17:46 UTC |
|---|
| Update Date | 2016-11-09 01:09:13 UTC |
|---|
| Accession Number | CHEM003771 |
|---|
| Identification |
|---|
| Common Name | Cetyl-Trimethyl-Ammonium |
|---|
| Class | Small Molecule |
|---|
| Description | Cetyl-Trimethyl-Ammonium, Cetrimonium, cetyl trimethylammonium, or hexadecyltrimethylammonium is a quaternary ammonium cation whose bromide and chloride salts are used as antiseptics. |
|---|
| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | - Antiseptic Agent
- Household Toxin
- Industrial/Workplace Toxin
- Organic Compound
- Synthetic Compound
|
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| CETYL-trimethyl-ammonium | ChEBI | | Cetyltrimethylammonium | ChEBI | | Cetyltrimethylammonium cation | ChEBI | | Hexadecyltrimethylammonium | ChEBI | | Hexadecyltrimethylammonium ion | ChEBI | | N,N,N-Trimethyl-1-hexadecanaminium | ChEBI | | Trimethylhexadecylammonium | ChEBI | | Trimethylhexadecylammonium ion | ChEBI | | Cetrimonium | ChEBI | | 1-Hexadecyltrimethylammonium chloride | MeSH | | Cetavlon | MeSH | | Cetrimonium bromide | MeSH | | Cetrimonium methyl sulfate | MeSH | | Cetyltrimethylammonium bromide | MeSH | | CTAB | MeSH | | HTAB CPD | MeSH | | Cetrimonium iodide | MeSH | | Hexadecyl trimethyl ammonium bromide | MeSH | | Hexadecyltrimethylammonium bromide | MeSH | | Hexadecyltrimethylammonium octylsulfonate | MeSH | | Cetrimide | MeSH | | Cetriminium | MeSH | | Cetrimonium chloride | MeSH | | Hexadecyl(trimethyl)azanium | MeSH | | CTAOH | MeSH | | Cetrimonium hydroxide | MeSH | | Cetrimonium monosulfate | MeSH | | Cetyltrimethylammonium chloride | MeSH | | Cetrimonium methosulfate | MeSH | | Octylsulfonate, hexadecyltrimethylammonium | MeSH |
|
|---|
| Chemical Formula | C19H42N |
|---|
| Average Molecular Mass | 284.544 g/mol |
|---|
| Monoisotopic Mass | 284.332 g/mol |
|---|
| CAS Registry Number | 57-09-0 |
|---|
| IUPAC Name | hexadecyltrimethylazanium |
|---|
| Traditional Name | cetyl-trimethyl-ammonium |
|---|
| SMILES | CCCCCCCCCCCCCCCC[N+](C)(C)C |
|---|
| InChI Identifier | InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 |
|---|
| InChI Key | RLGQACBPNDBWTB-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic nitrogen compounds |
|---|
| Class | Organonitrogen compounds |
|---|
| Sub Class | Quaternary ammonium salts |
|---|
| Direct Parent | Tetraalkylammonium salts |
|---|
| Alternative Parents | |
|---|
| Substituents | - Tetraalkylammonium salt
- Organopnictogen compound
- Hydrocarbon derivative
- Organic salt
- Amine
- Organic cation
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Exogenous |
|---|
| Cellular Locations | |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Appearance | White powder. |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | 240°C | | Boiling Point | Not Available | | Solubility | 1E+005 mg/L |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9640000000-9788151c24f58600b647 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
|---|
| Uses/Sources | Cetyl-Trimethyl-Ammonium, Cetrimonium, cetyl trimethylammonium, or hexadecyltrimethylammonium is a quaternary ammonium cation whose bromide and chloride salts are used as antiseptics. |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | DB01718 |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Cetrimonium |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | 39561 |
|---|
| PubChem Compound ID | Not Available |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | |
|---|
